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@pyiron-dev

pyiron-dev

Development Organisation of pyiron
README.md

pyiron Development Examples

This Github organisation collects development examples of the pyiron project. Please consider all repositories prototypes for demonstration purposes.

Topics

Scientific Application

Demonstration

Workflows

Data Storage

Graphical User Interfaces

Debugging

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  1. pyiron-quantum-espresso pyiron-quantum-espresso Public

    quantum espresso interface for pyiron based on ase

    Jupyter Notebook 3

  2. remote-executor remote-executor Public

    Executor interface to submit python function to a Flux queuing system.

    Jupyter Notebook 1

  3. pyiron-free-energy pyiron-free-energy Public

    "Nonequilibrium free-energy calculation of solids using LAMMPS" Rodrigo Freitas, Mark Asta, and Maurice de Koning. Computational Materials Science

    Jupyter Notebook 2 2

  4. pyiron-cp2k pyiron-cp2k Public

    cp2k interface for pyiron based on pycp2k

    Jupyter Notebook 1

  5. pyiron-gui-example pyiron-gui-example Public

    Jupyter Notebook 2 1

  6. pyiron-nist-workshop pyiron-nist-workshop Public

    Jupyter Notebook 1 2

Repositories

Showing 10 of 47 repositories
  • executorlib-emcee Public

    Use executorlib to run emcee in parallel

    pyiron-dev/executorlib-emcee’s past year of commit activity
    Jupyter Notebook 0 0 0 0 Updated Dec 18, 2024
  • compare-workflow-graphs Public

    Compare workflow graphs to identify a superset of commands which supports both file based workflows as well as python workflows.

    pyiron-dev/compare-workflow-graphs’s past year of commit activity
    Jupyter Notebook 1 1 0 0 Updated Nov 29, 2024
  • pyiron-script-job-queue Public

    Submit pyiron ScriptJob to queuing system

    pyiron-dev/pyiron-script-job-queue’s past year of commit activity
    Jupyter Notebook 0 0 0 0 Updated Nov 23, 2024
  • pyiron-conceptual-dict Public

    First trial for pyiron based conceptual dictionary for use with ontologies and OpenBis

    pyiron-dev/pyiron-conceptual-dict’s past year of commit activity
    Python 0 BSD-3-Clause 0 2 0 Updated Oct 23, 2024
  • NFDI4Ing_pyiron_base Public archive

    Implement NFDI4Ing workflows with pyiron_base - work in progress

    pyiron-dev/NFDI4Ing_pyiron_base’s past year of commit activity
    Jupyter Notebook 0 0 1 0 Updated Oct 11, 2024
  • pyiron-hdf5-format Public archive

    Compare how different pyiron job objects are serialised in HDF5

    pyiron-dev/pyiron-hdf5-format’s past year of commit activity
    Jupyter Notebook 0 0 0 0 Updated Oct 3, 2024
  • .github Public
    pyiron-dev/.github’s past year of commit activity
    0 0 0 0 Updated Sep 29, 2024
  • pysqa-executor Public archive
    pyiron-dev/pysqa-executor’s past year of commit activity
    Jupyter Notebook 0 0 0 0 Updated Sep 29, 2024
  • debug-pyiron-stack Public

    Run pyiron_atomistics tests on a combination of any pyiron_base and pyiron_atomistics branch

    pyiron-dev/debug-pyiron-stack’s past year of commit activity
    0 1 0 0 Updated Aug 26, 2024
  • pyiron-vp4jl Public

    Visual Programming Interface for pyiron

    pyiron-dev/pyiron-vp4jl’s past year of commit activity
    Jupyter Notebook 0 0 0 0 Updated Jul 27, 2024
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